methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate

C34H32ClNO3S — CID 11527031

IUPACmethyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCS(=O)CCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C34H32ClNO3S/c1-24-30(20-22-40(38)21-19-25-13-15-28(16-14-25)34(37)39-2)31-23-29(35)17-18-32(31)36(24)33(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,23,33H,19-22H2,1-2H3
InChIKeyJPTWTUPINJEMOB-UHFFFAOYSA-N
MW570.15 g/mol
LogP7.56
Rot. Bonds10

About methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate

methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate (PubChem CID 11527031) has the molecular formula C34H32ClNO3S and a molecular weight of 570.15 g/mol. Its IUPAC name is methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate
PubChem CID11527031
Molecular FormulaC34H32ClNO3S
Molecular Weight570.15 g/mol
Exact Mass569.18
IUPAC Namemethyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCS(=O)CCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C34H32ClNO3S/c1-24-30(20-22-40(38)21-19-25-13-15-28(16-14-25)34(37)39-2)31-23-29(35)17-18-32(31)36(24)33(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,23,33H,19-22H2,1-2H3
InChIKeyJPTWTUPINJEMOB-UHFFFAOYSA-N
XLogP7.56
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
CID 11497132
methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate
CID 11692341
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
CID 25223101
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
CID 25223595
methyl 4-[2-(1-benzhydryl-2-methylindol-3-yl)ethylsulfonyl]benzoate
CID 11706339
4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
CID 11670484
4-[2-(1-benzhydryl-2-methyl-5-nitroindol-3-yl)ethoxy]benzoic acid
CID 11519043
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10240424
methyl 4-[3-(1-benzhydryl-6-chloroindol-3-yl)-2-hydroxypropoxy]benzoate
CID 11584505
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197158
4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid
CID 18373312
methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
CID 68983922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate (CID 11527031) is methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate is COC(=O)c1ccc(CCS(=O)CCc2c(C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate?
The InChIKey is JPTWTUPINJEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO3S/c1-24-30(20-22-40(38)21-19-25-13-15-28(16-14-25)34(37)39-2)31-23-29(35)17-18-32(31)36(24)33(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,23,33H,19-22H2,1-2H3.
What are the key properties of methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate?
methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate has a molecular weight of 570.15 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate is sourced from PubChem (CID 11527031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).